REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ffc_1_H DATA FIRST_RESID 1 DATA SEQUENCE FLRGRAYGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.803 175.800 0.005 0.000 0.967 1 F CA 0.000 58.002 58.000 0.004 0.000 1.383 1 F CB 0.000 39.002 39.000 0.004 0.000 1.145 2 L N 4.945 125.972 121.223 -0.327 0.000 2.492 2 L HA 0.244 4.584 4.340 -0.000 0.000 0.280 2 L C 0.537 177.427 176.870 0.033 0.000 1.240 2 L CA 0.100 54.856 54.840 -0.139 0.000 0.831 2 L CB 0.498 42.429 42.059 -0.213 0.000 1.100 2 L HN 0.663 nan 8.230 nan 0.000 0.505 3 R N 0.377 120.901 120.500 0.039 0.000 2.486 3 R HA 0.428 4.768 4.340 -0.000 0.000 0.286 3 R C -0.269 176.058 176.300 0.046 0.000 0.999 3 R CA -0.452 55.690 56.100 0.071 0.000 0.993 3 R CB 1.404 31.738 30.300 0.057 0.000 1.084 3 R HN 0.732 nan 8.270 nan 0.000 0.487 4 G N 3.258 112.097 108.800 0.065 0.000 2.319 4 G HA2 0.246 4.206 3.960 -0.000 0.000 0.308 4 G HA3 0.246 4.206 3.960 -0.000 0.000 0.308 4 G C -0.577 174.354 174.900 0.052 0.000 1.117 4 G CA -0.648 44.481 45.100 0.049 0.000 0.903 4 G HN 0.538 nan 8.290 nan 0.000 0.436 5 R N 2.599 123.120 120.500 0.036 0.000 2.235 5 R HA 0.314 4.654 4.340 -0.000 0.000 0.338 5 R C 1.003 177.317 176.300 0.023 0.000 1.087 5 R CA -0.197 55.931 56.100 0.046 0.000 0.948 5 R CB 1.371 31.691 30.300 0.033 0.000 1.099 5 R HN 0.574 nan 8.270 nan 0.000 0.483 6 A N 3.459 126.307 122.820 0.048 0.000 2.030 6 A HA 0.034 4.354 4.320 -0.000 0.000 0.215 6 A C -0.010 177.390 177.584 -0.307 0.000 1.164 6 A CA 0.798 52.776 52.037 -0.098 0.000 0.697 6 A CB 0.304 19.273 19.000 -0.052 0.000 0.827 6 A HN 0.561 nan 8.150 nan 0.000 0.457 7 Y N -0.321 119.983 120.300 0.006 0.000 2.341 7 Y HA 0.537 5.087 4.550 -0.000 0.000 0.338 7 Y C 1.039 176.942 175.900 0.004 0.000 0.965 7 Y CA -0.799 57.304 58.100 0.005 0.000 1.108 7 Y CB 1.326 39.789 38.460 0.005 0.000 1.180 7 Y HN 0.180 nan 8.280 nan 0.000 0.458 8 G N 2.523 111.385 108.800 0.103 0.000 2.634 8 G HA2 0.331 4.291 3.960 -0.000 0.000 0.255 8 G HA3 0.331 4.291 3.960 -0.000 0.000 0.255 8 G C -0.236 174.710 174.900 0.077 0.000 1.205 8 G CA -0.453 44.685 45.100 0.065 0.000 0.884 8 G HN 0.486 nan 8.290 nan 0.000 0.549 9 L N 0.000 121.252 121.223 0.048 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.864 54.840 0.039 0.000 0.813 9 L CB 0.000 42.075 42.059 0.026 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502